3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide

C49H46N6O6S5 — CID 123788987

IUPAC3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(-c4c(-c5cccc(S(=O)(=O)N(CC)CC)c5)c5c(-c6ccsc6)ccnc5n4S(=O)(=O)c4ccc(C)cc4)c(-c4ccsc4)c23)c1
InChIInChI=1S/C49H46N6O6S5/c1-6-53(7-2)64(56,57)38-14-10-12-33(26-38)41-28-51-48-45(41)43(36-22-25-63-31-36)42(29-52-48)47-44(34-13-11-15-39(27-34)65(58,59)54(8-3)9-4)46-40(35-21-24-62-30-35)20-23-50-49(46)55(47)66(60,61)37-18-16-32(5)17-19-37/h10-31H,6-9H2,1-5H3,(H,51,52)
InChIKeyNTFAAICIUGJYJB-UHFFFAOYSA-N
MW975.28 g/mol
LogP10.98
Rot. Bonds15

About 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide

3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 123788987) has the molecular formula C49H46N6O6S5 and a molecular weight of 975.28 g/mol. Its IUPAC name is 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
PubChem CID123788987
Molecular FormulaC49H46N6O6S5
Molecular Weight975.28 g/mol
Exact Mass974.21
IUPAC Name3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(-c4c(-c5cccc(S(=O)(=O)N(CC)CC)c5)c5c(-c6ccsc6)ccnc5n4S(=O)(=O)c4ccc(C)cc4)c(-c4ccsc4)c23)c1
InChIInChI=1S/C49H46N6O6S5/c1-6-53(7-2)64(56,57)38-14-10-12-33(26-38)41-28-51-48-45(41)43(36-22-25-63-31-36)42(29-52-48)47-44(34-13-11-15-39(27-34)65(58,59)54(8-3)9-4)46-40(35-21-24-62-30-35)20-23-50-49(46)55(47)66(60,61)37-18-16-32(5)17-19-37/h10-31H,6-9H2,1-5H3,(H,51,52)
InChIKeyNTFAAICIUGJYJB-UHFFFAOYSA-N
XLogP10.98
TPSA155.40 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.28
LogP ≤ 510.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide with MolForge

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Related Compounds

N-(2-Aminoethyl)-5-{2-Methyl-1h-Pyrrolo[2,3-B]pyridin-4-Yl}thiophene-2-Sulfonamide
CID 25118862
N-(1,1-Dioxidotetrahydro-2h-Thiopyran-4-Yl)-4-[2-(1-Methylethyl)-1h-Pyrrolo[2,3-B]pyridin-4-Yl]benzenesulfonamide
CID 59744451
N-(1,1-dioxothian-4-yl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 23648953
N-(1,1-dioxothian-4-yl)-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591575
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-N-methyl-4-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 44591576
N-(1,1-Dioxidotetrahydro-2H-thiopyran-4-yl)-6-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-3-pyridinesulfonamide
CID 59406184
N-(1,1-dioxothian-4-yl)-5-(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-2-sulfonamide
CID 59406271
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744417
N-(1,1-dioxothian-4-yl)-4-(2-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 59744422
4-(2-Cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)benzenesulfonamide
CID 59744508
4-[2-[(dimethylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744533
N-(1,1-dioxothian-4-yl)-4-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 71462267

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide (CID 123788987) is 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2c[nH]c3ncc(-c4c(-c5cccc(S(=O)(=O)N(CC)CC)c5)c5c(-c6ccsc6)ccnc5n4S(=O)(=O)c4ccc(C)cc4)c(-c4ccsc4)c23)c1.
What is the InChIKey of 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is NTFAAICIUGJYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46N6O6S5/c1-6-53(7-2)64(56,57)38-14-10-12-33(26-38)41-28-51-48-45(41)43(36-22-25-63-31-36)42(29-52-48)47-44(34-13-11-15-39(27-34)65(58,59)54(8-3)9-4)46-40(35-21-24-62-30-35)20-23-50-49(46)55(47)66(60,61)37-18-16-32(5)17-19-37/h10-31H,6-9H2,1-5H3,(H,51,52).
What are the key properties of 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 975.28 g/mol, XLogP of 10.98, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[3-(diethylsulfamoyl)phenyl]-1-(4-methylphenyl)sulfonyl-4-thiophen-3-ylpyrrolo[2,3-b]pyridin-2-yl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 123788987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).